3-[3-(4-Methoxy-phenyl)-3-oxo-propenyl]-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI000420
- Name
- 3-[3-(4-Methoxy-phenyl)-3-oxo-propenyl]-benzamide
- Molecular Formula
- C17H15NO3
- Molecular Weight
- 281.3 g/mol
- Structure
-
- IUPAC Name
- 3-[(E)-3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]benzamide
- InChI
- InChI=1S/C17H15NO3/c1-21-15-8-6-13(7-9-15)16(19)10-5-12-3-2-4-14(11-12)17(18)20/h2-11H,1H3,(H2,18,20)/b10-5+
- InChI Key
- WGXAQIXVNJOMNH-BJMVGYQFSA-N
- Canonical SMILES
- COc1ccc(C(=O)/C=C/c2cccc(C(N)=O)c2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
281.3 g/mol
Computed by RDKit
- logP
-
2.46
Computed by ALOGPS
- logS
-
-4.9
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
69.39 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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